Materials Data on Sr3LiTa4(O6F)2 by Materials Project
LiSr3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six equivalent O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.76 Å. Both Li–F bond lengths are 1.97 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form distorted SrO6F2 hexagonal bipyramids that share edges with four equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.69 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.43 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ta–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two equivalent Ta+4.75+ atoms. F1- is bonded to one Li1+ and three equivalent Sr2+ atoms to form distorted corner-sharing FSr3Li tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290429
- Report Number(s):
- mp-756170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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